GENERAL INFO

Title: fl_rad
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93223
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C20H15
Calculation type: Geometry optimization Minimum
Method(s): b3lyp nosymm - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Ethanol
Eps= 24.852000
Eps(inf)= 1.852593

JOB |

Energies

Energy Value Units
SCF Done: -771.203935323 Eh

Spin

S^2

S**2 before annihilation = 0.7729

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0289 0.0427 1.5505 1.5514

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2447 -102.2320 -92.5856 -2.4536 0.1415 0.2314

JOB |

Energies

Energy Value Units
SCF Done: -771.203935323 Eh
Zero-point correction 0.285051 Eh
Thermal correction to Energy 0.300304 Eh
Thermal correction to Enthalpy 0.301248 Eh
Thermal correction to Gibbs Free Energy 0.241426 Eh
Sum of electronic and zero-point Energies -770.918884 Eh
Sum of electronic and thermal Energies -770.903631 Eh
Sum of electronic and thermal Enthalpies -770.902687 Eh
Sum of electronic and thermal Free Energies -770.962510 Eh

Spin

S^2

S**2 before annihilation = 0.7729

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0289 0.0427 1.5505 1.5514

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2447 -102.2320 -92.5856 -2.4536 0.1415 0.2314

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